REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 3.580 124.819 121.223 0.027 0.000 2.456 2 L HA 0.500 4.839 4.340 -0.002 0.000 0.272 2 L C 0.936 177.819 176.870 0.021 0.000 1.189 2 L CA 0.361 55.223 54.840 0.036 0.000 0.846 2 L CB 1.256 43.351 42.059 0.061 0.000 1.111 2 L HN 0.929 nan 8.230 nan 0.000 0.475 3 S N 2.066 117.776 115.700 0.016 0.000 2.722 3 S HA 0.465 4.934 4.470 -0.002 0.000 0.292 3 S C -2.003 172.601 174.600 0.007 0.000 1.135 3 S CA -1.380 56.825 58.200 0.009 0.000 1.003 3 S CB 1.657 64.860 63.200 0.005 0.000 1.067 3 S HN 0.349 nan 8.310 nan 0.000 0.546 4 P HA -0.075 nan 4.420 nan 0.000 0.216 4 P C 1.576 178.875 177.300 -0.003 0.000 1.153 4 P CA 2.123 65.224 63.100 0.000 0.000 0.858 4 P CB -0.279 31.421 31.700 -0.000 0.000 0.789 5 A N -0.319 122.500 122.820 -0.003 0.000 1.933 5 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 5 A C 2.035 179.615 177.584 -0.006 0.000 1.175 5 A CA 1.980 54.014 52.037 -0.005 0.000 0.628 5 A CB -1.380 17.617 19.000 -0.005 0.000 0.814 5 A HN 0.098 nan 8.150 nan 0.000 0.444 6 D N -0.106 120.294 120.400 -0.001 0.000 2.104 6 D HA -0.139 4.499 4.640 -0.002 0.000 0.194 6 D C 1.929 178.221 176.300 -0.015 0.000 0.994 6 D CA 1.468 55.470 54.000 0.003 0.000 0.830 6 D CB -0.245 40.568 40.800 0.022 0.000 0.959 6 D HN 0.495 nan 8.370 nan 0.000 0.452 7 K N -0.005 120.386 120.400 -0.016 0.000 2.026 7 K HA -0.080 4.239 4.320 -0.002 0.000 0.208 7 K C 2.231 178.801 176.600 -0.049 0.000 1.048 7 K CA 1.269 57.533 56.287 -0.038 0.000 0.929 7 K CB -0.200 32.289 32.500 -0.020 0.000 0.713 7 K HN 0.023 nan 8.250 nan 0.000 0.439 8 T N 1.056 115.594 114.554 -0.027 0.000 2.684 8 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 8 T C 1.489 176.176 174.700 -0.021 0.000 1.036 8 T CA 1.619 63.706 62.100 -0.021 0.000 1.148 8 T CB -0.377 68.484 68.868 -0.012 0.000 0.863 8 T HN 0.338 nan 8.240 nan 0.000 0.436 9 N N 0.217 118.905 118.700 -0.020 0.000 2.166 9 N HA -0.084 4.654 4.740 -0.002 0.000 0.186 9 N C 1.814 177.312 175.510 -0.019 0.000 1.019 9 N CA 0.863 53.905 53.050 -0.013 0.000 0.856 9 N CB -0.127 38.354 38.487 -0.010 0.000 0.993 9 N HN 0.137 nan 8.380 nan 0.000 0.426 10 V N 1.590 121.460 119.914 -0.073 0.000 2.379 10 V HA -0.171 3.948 4.120 -0.002 0.000 0.245 10 V C 2.034 178.075 176.094 -0.089 0.000 1.044 10 V CA 1.472 63.678 62.300 -0.156 0.000 1.036 10 V CB -0.327 31.224 31.823 -0.454 0.000 0.664 10 V HN 0.261 nan 8.190 nan 0.000 0.453 11 K N 0.445 120.799 120.400 -0.077 0.000 2.057 11 K HA -0.143 4.175 4.320 -0.002 0.000 0.207 11 K C 2.319 178.943 176.600 0.041 0.000 1.049 11 K CA 1.538 57.816 56.287 -0.015 0.000 0.931 11 K CB -0.417 32.064 32.500 -0.031 0.000 0.714 11 K HN 0.468 nan 8.250 nan 0.000 0.440 12 A N 1.671 124.507 122.820 0.026 0.000 1.877 12 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 12 A C 2.415 180.035 177.584 0.060 0.000 1.186 12 A CA 1.874 53.933 52.037 0.035 0.000 0.620 12 A CB -0.676 18.338 19.000 0.023 0.000 0.822 12 A HN 0.333 nan 8.150 nan 0.000 0.443 13 A N -1.662 121.209 122.820 0.083 0.000 1.873 13 A HA -0.172 4.146 4.320 -0.002 0.000 0.215 13 A C 2.164 179.832 177.584 0.140 0.000 1.186 13 A CA 1.312 53.420 52.037 0.119 0.000 0.616 13 A CB -0.897 18.196 19.000 0.155 0.000 0.823 13 A HN 0.814 nan 8.150 nan 0.000 0.442 14 W N 0.704 121.995 121.300 -0.015 0.000 2.402 14 W HA -0.110 4.549 4.660 -0.001 0.000 0.286 14 W C 2.126 178.644 176.519 -0.002 0.000 1.221 14 W CA 1.338 58.679 57.345 -0.007 0.000 1.257 14 W CB -0.329 29.093 29.460 -0.065 0.000 1.120 14 W HN 0.413 nan 8.180 nan 0.000 0.551 15 G N 0.735 109.592 108.800 0.096 0.000 2.422 15 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 15 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 15 G C 1.575 176.446 174.900 -0.048 0.000 1.146 15 G CA 0.710 45.819 45.100 0.016 0.000 0.769 15 G HN 0.009 nan 8.290 nan 0.000 0.547 16 K N 0.301 120.684 120.400 -0.028 0.000 2.211 16 K HA 0.072 4.391 4.320 -0.002 0.000 0.203 16 K C 2.595 179.162 176.600 -0.054 0.000 1.050 16 K CA 0.316 56.591 56.287 -0.020 0.000 0.945 16 K CB -0.511 32.004 32.500 0.026 0.000 0.732 16 K HN 0.295 nan 8.250 nan 0.000 0.451 17 V N 0.345 120.160 119.914 -0.165 0.000 2.307 17 V HA -0.155 3.964 4.120 -0.002 0.000 0.245 17 V C 1.740 177.629 176.094 -0.342 0.000 1.045 17 V CA 1.639 63.774 62.300 -0.275 0.000 1.024 17 V CB -1.090 30.283 31.823 -0.749 0.000 0.651 17 V HN 0.575 nan 8.190 nan 0.000 0.449 18 G N 0.166 108.757 108.800 -0.348 0.000 2.614 18 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.303 18 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.303 18 G C 0.777 175.483 174.900 -0.323 0.000 1.270 18 G CA 0.508 45.445 45.100 -0.272 0.000 0.988 18 G HN 1.384 nan 8.290 nan 0.000 0.551 19 A N -0.418 122.190 122.820 -0.353 0.000 2.324 19 A HA 0.420 4.739 4.320 -0.002 0.000 0.240 19 A C 1.244 178.539 177.584 -0.481 0.000 1.347 19 A CA 1.432 53.260 52.037 -0.348 0.000 1.036 19 A CB -0.538 18.278 19.000 -0.306 0.000 0.917 19 A HN 0.670 nan 8.150 nan 0.000 0.519 20 H N -1.633 117.158 119.070 -0.464 0.000 2.986 20 H HA 0.320 4.875 4.556 -0.002 0.000 0.267 20 H C 2.175 177.010 175.328 -0.821 0.000 1.072 20 H CA 0.416 56.012 56.048 -0.752 0.000 1.202 20 H CB 0.029 29.026 29.762 -1.277 0.000 1.535 20 H HN 0.523 nan 8.280 nan 0.000 0.522 21 A N 1.051 123.608 122.820 -0.439 0.000 1.870 21 A HA -0.236 4.082 4.320 -0.002 0.000 0.219 21 A C 2.698 180.208 177.584 -0.123 0.000 1.224 21 A CA 2.299 54.172 52.037 -0.274 0.000 0.650 21 A CB -1.333 17.627 19.000 -0.068 0.000 0.836 21 A HN 0.454 nan 8.150 nan 0.000 0.454 22 G N -0.669 108.078 108.800 -0.089 0.000 2.599 22 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.219 22 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.219 22 G C 1.503 176.376 174.900 -0.045 0.000 1.193 22 G CA 1.484 46.561 45.100 -0.039 0.000 0.778 22 G HN 0.770 nan 8.290 nan 0.000 0.589 23 E N -0.780 119.359 120.200 -0.101 0.000 2.118 23 E HA -0.195 4.153 4.350 -0.002 0.000 0.195 23 E C 2.238 178.858 176.600 0.033 0.000 0.992 23 E CA 1.101 57.460 56.400 -0.068 0.000 0.804 23 E CB -0.239 29.384 29.700 -0.129 0.000 0.741 23 E HN 0.535 nan 8.360 nan 0.000 0.458 24 Y N 0.067 120.272 120.300 -0.158 0.000 2.314 24 Y HA 0.096 4.644 4.550 -0.002 0.000 0.293 24 Y C 2.519 178.375 175.900 -0.073 0.000 1.129 24 Y CA 0.865 58.856 58.100 -0.182 0.000 1.201 24 Y CB -1.169 37.142 38.460 -0.248 0.000 0.999 24 Y HN 0.172 nan 8.280 nan 0.000 0.541 25 G N -0.198 108.671 108.800 0.117 0.000 2.418 25 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 25 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 25 G C 1.948 176.859 174.900 0.018 0.000 1.158 25 G CA 1.181 46.324 45.100 0.072 0.000 0.771 25 G HN 0.445 nan 8.290 nan 0.000 0.545 26 A N 0.644 123.475 122.820 0.019 0.000 1.898 26 A HA 0.028 4.346 4.320 -0.002 0.000 0.216 26 A C 2.148 179.731 177.584 -0.000 0.000 1.181 26 A CA 1.921 53.962 52.037 0.007 0.000 0.620 26 A CB -0.441 18.561 19.000 0.004 0.000 0.819 26 A HN 0.484 nan 8.150 nan 0.000 0.442 27 E N 0.085 120.296 120.200 0.018 0.000 2.077 27 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 27 E C 2.069 178.659 176.600 -0.017 0.000 0.989 27 E CA 1.117 57.528 56.400 0.019 0.000 0.800 27 E CB -0.270 29.462 29.700 0.054 0.000 0.746 27 E HN 0.515 nan 8.360 nan 0.000 0.452 28 A N 1.076 123.882 122.820 -0.024 0.000 1.902 28 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 28 A C 2.210 179.718 177.584 -0.126 0.000 1.181 28 A CA 1.179 53.183 52.037 -0.054 0.000 0.623 28 A CB -0.627 18.360 19.000 -0.022 0.000 0.818 28 A HN 0.317 nan 8.150 nan 0.000 0.443 29 L N -0.937 120.184 121.223 -0.170 0.000 2.017 29 L HA -0.210 4.128 4.340 -0.002 0.000 0.208 29 L C 2.682 179.291 176.870 -0.437 0.000 1.073 29 L CA 1.895 56.493 54.840 -0.402 0.000 0.745 29 L CB -0.577 41.310 42.059 -0.286 0.000 0.894 29 L HN 0.559 nan 8.230 nan 0.000 0.432 30 E N 0.442 120.574 120.200 -0.114 0.000 2.051 30 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 30 E C 2.378 178.983 176.600 0.008 0.000 0.991 30 E CA 1.146 57.573 56.400 0.044 0.000 0.799 30 E CB 0.095 29.843 29.700 0.080 0.000 0.748 30 E HN 0.353 nan 8.360 nan 0.000 0.449 31 R N 0.029 120.508 120.500 -0.036 0.000 2.091 31 R HA -0.169 4.170 4.340 -0.002 0.000 0.238 31 R C 2.543 178.826 176.300 -0.028 0.000 1.136 31 R CA 1.853 57.934 56.100 -0.033 0.000 0.959 31 R CB -0.371 29.901 30.300 -0.046 0.000 0.856 31 R HN 0.349 nan 8.270 nan 0.000 0.437 32 M N -0.037 119.517 119.600 -0.076 0.000 2.132 32 M HA -0.137 4.342 4.480 -0.002 0.000 0.263 32 M C 1.337 177.679 176.300 0.069 0.000 1.065 32 M CA 1.711 57.023 55.300 0.020 0.000 1.122 32 M CB 0.016 32.533 32.600 -0.138 0.000 1.365 32 M HN 0.010 nan 8.290 nan 0.000 0.411 33 F N 0.751 120.749 119.950 0.081 0.000 2.186 33 F HA -0.121 4.405 4.527 -0.002 0.000 0.299 33 F C 2.052 177.877 175.800 0.041 0.000 1.090 33 F CA 1.149 59.188 58.000 0.065 0.000 1.307 33 F CB -0.974 38.038 39.000 0.021 0.000 1.019 33 F HN 0.154 nan 8.300 nan 0.000 0.489 34 L N -1.560 119.769 121.223 0.177 0.000 2.131 34 L HA -0.102 4.237 4.340 -0.002 0.000 0.206 34 L C 2.295 179.132 176.870 -0.055 0.000 1.087 34 L CA 0.966 55.843 54.840 0.062 0.000 0.767 34 L CB -0.653 41.429 42.059 0.038 0.000 0.917 34 L HN -0.007 nan 8.230 nan 0.000 0.441 35 S N -0.688 114.905 115.700 -0.178 0.000 2.425 35 S HA 0.076 4.545 4.470 -0.002 0.000 0.225 35 S C 0.277 174.432 174.600 -0.741 0.000 1.024 35 S CA 0.659 58.536 58.200 -0.538 0.000 0.951 35 S CB 0.089 62.797 63.200 -0.820 0.000 0.796 35 S HN 0.174 nan 8.310 nan 0.000 0.498 36 F N 0.855 120.864 119.950 0.098 0.000 2.550 36 F HA 0.415 4.941 4.527 -0.002 0.000 0.348 36 F C -2.397 173.492 175.800 0.149 0.000 1.219 36 F CA -2.499 55.565 58.000 0.107 0.000 1.203 36 F CB 1.058 40.117 39.000 0.098 0.000 1.436 36 F HN -0.069 nan 8.300 nan 0.000 0.541 37 P HA -0.144 nan 4.420 nan 0.000 0.222 37 P C 1.782 179.207 177.300 0.208 0.000 1.147 37 P CA 1.507 64.727 63.100 0.200 0.000 0.790 37 P CB -0.094 31.677 31.700 0.118 0.000 0.780 38 T N -3.699 110.982 114.554 0.212 0.000 2.977 38 T HA -0.155 4.194 4.350 -0.002 0.000 0.271 38 T C 1.644 176.491 174.700 0.245 0.000 1.105 38 T CA 1.828 64.036 62.100 0.180 0.000 1.116 38 T CB -1.735 67.229 68.868 0.161 0.000 0.878 38 T HN 0.239 nan 8.240 nan 0.000 0.509 39 T N -0.198 114.568 114.554 0.354 0.000 3.007 39 T HA 0.071 4.420 4.350 -0.002 0.000 0.270 39 T C 1.789 176.852 174.700 0.604 0.000 1.107 39 T CA 0.560 62.960 62.100 0.499 0.000 1.118 39 T CB -0.404 68.739 68.868 0.458 0.000 0.889 39 T HN 0.437 nan 8.240 nan 0.000 0.506 40 K N 1.296 121.936 120.400 0.399 0.000 2.283 40 K HA -0.051 4.268 4.320 -0.002 0.000 0.202 40 K C 2.626 179.316 176.600 0.150 0.000 1.048 40 K CA 1.508 57.908 56.287 0.188 0.000 0.948 40 K CB -0.453 32.047 32.500 -0.001 0.000 0.742 40 K HN 0.675 nan 8.250 nan 0.000 0.458 41 T N -1.546 113.050 114.554 0.071 0.000 2.946 41 T HA -0.184 4.165 4.350 -0.002 0.000 0.271 41 T C 1.432 175.990 174.700 -0.236 0.000 1.104 41 T CA 1.056 63.082 62.100 -0.124 0.000 1.114 41 T CB -0.319 68.395 68.868 -0.257 0.000 0.867 41 T HN 0.185 nan 8.240 nan 0.000 0.513 42 Y N -0.166 120.150 120.300 0.027 0.000 2.482 42 Y HA 0.437 4.985 4.550 -0.002 0.000 0.270 42 Y C 0.456 176.065 175.900 -0.484 0.000 1.152 42 Y CA -0.958 57.009 58.100 -0.223 0.000 1.292 42 Y CB 0.204 38.480 38.460 -0.307 0.000 1.070 42 Y HN 0.255 nan 8.280 nan 0.000 0.528 43 F N 0.283 120.226 119.950 -0.012 0.000 2.761 43 F HA 0.341 4.866 4.527 -0.002 0.000 0.367 43 F C -1.814 173.909 175.800 -0.128 0.000 1.386 43 F CA -1.978 55.879 58.000 -0.238 0.000 1.177 43 F CB 0.647 39.329 39.000 -0.530 0.000 1.092 43 F HN -0.116 nan 8.300 nan 0.000 0.517 44 P HA -0.162 nan 4.420 nan 0.000 0.229 44 P C 1.177 178.592 177.300 0.191 0.000 1.160 44 P CA 1.496 64.669 63.100 0.121 0.000 0.777 44 P CB -0.116 31.624 31.700 0.066 0.000 0.814 45 H N -2.950 116.165 119.070 0.075 0.000 2.548 45 H HA 0.178 4.732 4.556 -0.002 0.000 0.265 45 H C 0.293 175.812 175.328 0.319 0.000 0.969 45 H CA -0.522 55.617 56.048 0.152 0.000 1.155 45 H CB -0.837 29.007 29.762 0.137 0.000 1.394 45 H HN -0.010 nan 8.280 nan 0.000 0.570 46 F N 2.199 121.970 119.950 -0.299 0.000 2.378 46 F HA 0.230 4.755 4.527 -0.002 0.000 0.325 46 F C 0.597 176.320 175.800 -0.129 0.000 1.097 46 F CA -1.645 56.210 58.000 -0.241 0.000 1.079 46 F CB 0.998 39.855 39.000 -0.237 0.000 1.240 46 F HN 0.010 nan 8.300 nan 0.000 0.519 47 D N 2.155 122.565 120.400 0.017 0.000 2.295 47 D HA 0.216 4.855 4.640 -0.002 0.000 0.248 47 D C -0.014 176.275 176.300 -0.018 0.000 1.154 47 D CA 0.102 54.092 54.000 -0.016 0.000 0.857 47 D CB 0.506 41.275 40.800 -0.053 0.000 1.117 47 D HN 0.460 nan 8.370 nan 0.000 0.468 48 L N 2.882 124.086 121.223 -0.033 0.000 2.872 48 L HA 0.148 4.487 4.340 -0.002 0.000 0.245 48 L C 0.684 177.550 176.870 -0.007 0.000 1.211 48 L CA -0.398 54.403 54.840 -0.065 0.000 1.013 48 L CB -0.129 41.799 42.059 -0.219 0.000 1.326 48 L HN 0.315 nan 8.230 nan 0.000 0.525 49 S N -2.141 113.563 115.700 0.008 0.000 2.576 49 S HA 0.096 4.564 4.470 -0.002 0.000 0.276 49 S C 0.056 174.698 174.600 0.070 0.000 1.339 49 S CA -0.518 57.708 58.200 0.043 0.000 1.039 49 S CB 0.635 63.855 63.200 0.033 0.000 0.902 49 S HN 0.347 nan 8.310 nan 0.000 0.516 50 H N 1.381 120.463 119.070 0.020 0.000 3.140 50 H HA 0.310 4.864 4.556 -0.002 0.000 0.316 50 H C 1.684 177.022 175.328 0.017 0.000 0.986 50 H CA 1.881 57.944 56.048 0.025 0.000 1.397 50 H CB -0.390 29.383 29.762 0.018 0.000 1.377 50 H HN 1.226 nan 8.280 nan 0.000 0.585 51 G N 3.109 111.626 108.800 -0.470 0.000 2.184 51 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.264 51 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.264 51 G C 0.537 175.363 174.900 -0.122 0.000 0.975 51 G CA 0.613 45.540 45.100 -0.287 0.000 0.642 51 G HN 1.048 nan 8.290 nan 0.000 0.536 52 S N 0.050 115.699 115.700 -0.085 0.000 2.554 52 S HA 0.443 4.912 4.470 -0.002 0.000 0.290 52 S C 1.839 176.390 174.600 -0.082 0.000 1.309 52 S CA 0.765 58.924 58.200 -0.067 0.000 1.047 52 S CB 1.117 64.282 63.200 -0.057 0.000 0.828 52 S HN 1.775 nan 8.310 nan 0.000 0.509 53 A N 3.457 126.223 122.820 -0.090 0.000 2.016 53 A HA 0.028 4.346 4.320 -0.002 0.000 0.217 53 A C 2.234 179.735 177.584 -0.138 0.000 1.162 53 A CA 1.100 53.082 52.037 -0.092 0.000 0.662 53 A CB -0.581 18.372 19.000 -0.078 0.000 0.812 53 A HN 0.944 nan 8.150 nan 0.000 0.450 54 Q N -0.442 119.211 119.800 -0.243 0.000 2.123 54 Q HA -0.084 4.255 4.340 -0.002 0.000 0.199 54 Q C 2.087 177.901 176.000 -0.311 0.000 0.966 54 Q CA 1.482 57.000 55.803 -0.475 0.000 0.845 54 Q CB -0.223 27.933 28.738 -0.971 0.000 0.907 54 Q HN 0.496 nan 8.270 nan 0.000 0.439 55 V N 1.232 121.067 119.914 -0.130 0.000 2.261 55 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 55 V C 2.158 178.291 176.094 0.066 0.000 1.047 55 V CA 1.577 63.924 62.300 0.078 0.000 1.015 55 V CB -0.491 31.384 31.823 0.087 0.000 0.642 55 V HN 0.243 nan 8.190 nan 0.000 0.446 56 K N 0.769 121.168 120.400 -0.001 0.000 2.044 56 K HA -0.164 4.155 4.320 -0.002 0.000 0.210 56 K C 2.261 178.876 176.600 0.024 0.000 1.049 56 K CA 1.826 58.112 56.287 -0.001 0.000 0.927 56 K CB -1.347 31.137 32.500 -0.027 0.000 0.713 56 K HN 0.549 nan 8.250 nan 0.000 0.443 57 G N 0.141 108.952 108.800 0.018 0.000 2.422 57 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 57 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 57 G C 1.572 176.554 174.900 0.136 0.000 1.146 57 G CA 1.294 46.423 45.100 0.049 0.000 0.769 57 G HN 0.427 nan 8.290 nan 0.000 0.547 58 H N 0.664 119.789 119.070 0.092 0.000 2.436 58 H HA 0.107 4.661 4.556 -0.002 0.000 0.294 58 H C 2.606 178.030 175.328 0.161 0.000 1.048 58 H CA 1.366 57.538 56.048 0.207 0.000 1.353 58 H CB -0.502 29.513 29.762 0.421 0.000 1.414 58 H HN 0.196 nan 8.280 nan 0.000 0.536 59 G N 0.549 109.359 108.800 0.017 0.000 2.446 59 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.217 59 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.217 59 G C 1.756 176.648 174.900 -0.012 0.000 1.168 59 G CA 0.936 46.017 45.100 -0.031 0.000 0.771 59 G HN 0.470 nan 8.290 nan 0.000 0.551 60 K N 0.575 120.986 120.400 0.018 0.000 2.057 60 K HA -0.053 4.265 4.320 -0.002 0.000 0.207 60 K C 2.442 179.071 176.600 0.048 0.000 1.049 60 K CA 1.413 57.720 56.287 0.033 0.000 0.931 60 K CB -0.159 32.361 32.500 0.034 0.000 0.714 60 K HN 0.240 nan 8.250 nan 0.000 0.440 61 K N 0.054 120.483 120.400 0.049 0.000 2.097 61 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 61 K C 1.994 178.621 176.600 0.046 0.000 1.050 61 K CA 1.283 57.614 56.287 0.073 0.000 0.938 61 K CB 0.007 32.594 32.500 0.144 0.000 0.718 61 K HN -0.016 nan 8.250 nan 0.000 0.442 62 V N 1.377 121.266 119.914 -0.042 0.000 2.358 62 V HA -0.240 3.878 4.120 -0.002 0.000 0.246 62 V C 2.334 178.468 176.094 0.067 0.000 1.047 62 V CA 2.057 64.343 62.300 -0.023 0.000 1.035 62 V CB -0.559 31.195 31.823 -0.114 0.000 0.658 62 V HN 0.355 nan 8.190 nan 0.000 0.452 63 A N -0.252 122.633 122.820 0.110 0.000 1.898 63 A HA -0.234 4.085 4.320 -0.002 0.000 0.216 63 A C 1.973 179.697 177.584 0.234 0.000 1.181 63 A CA 1.936 54.118 52.037 0.242 0.000 0.620 63 A CB -0.613 18.517 19.000 0.218 0.000 0.819 63 A HN 0.524 nan 8.150 nan 0.000 0.442 64 D N 0.122 120.611 120.400 0.149 0.000 2.144 64 D HA -0.056 4.583 4.640 -0.002 0.000 0.199 64 D C 2.156 178.522 176.300 0.109 0.000 0.984 64 D CA 1.505 55.585 54.000 0.132 0.000 0.834 64 D CB -0.347 40.513 40.800 0.100 0.000 0.955 64 D HN 0.429 nan 8.370 nan 0.000 0.465 65 A N 0.198 123.071 122.820 0.089 0.000 1.969 65 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 65 A C 2.323 179.919 177.584 0.020 0.000 1.169 65 A CA 0.650 52.726 52.037 0.065 0.000 0.635 65 A CB -0.540 18.502 19.000 0.070 0.000 0.810 65 A HN 0.199 nan 8.150 nan 0.000 0.445 66 L N -0.965 120.252 121.223 -0.010 0.000 2.072 66 L HA -0.125 4.214 4.340 -0.002 0.000 0.205 66 L C 2.761 179.457 176.870 -0.290 0.000 1.079 66 L CA 1.624 56.365 54.840 -0.165 0.000 0.752 66 L CB -0.862 41.016 42.059 -0.301 0.000 0.906 66 L HN 0.309 nan 8.230 nan 0.000 0.436 67 T N -0.505 113.980 114.554 -0.116 0.000 2.684 67 T HA -0.225 4.123 4.350 -0.002 0.000 0.267 67 T C 1.686 176.373 174.700 -0.022 0.000 1.036 67 T CA 1.938 64.032 62.100 -0.010 0.000 1.148 67 T CB -0.338 68.692 68.868 0.270 0.000 0.863 67 T HN 0.275 nan 8.240 nan 0.000 0.436 68 N N 1.079 119.798 118.700 0.032 0.000 2.166 68 N HA -0.035 4.703 4.740 -0.002 0.000 0.186 68 N C 1.860 177.417 175.510 0.079 0.000 1.019 68 N CA 1.333 54.426 53.050 0.072 0.000 0.856 68 N CB -0.376 38.182 38.487 0.118 0.000 0.993 68 N HN 0.372 nan 8.380 nan 0.000 0.426 69 A N -0.317 122.533 122.820 0.051 0.000 1.930 69 A HA -0.043 4.275 4.320 -0.002 0.000 0.217 69 A C 2.310 179.946 177.584 0.086 0.000 1.175 69 A CA 1.352 53.447 52.037 0.097 0.000 0.627 69 A CB -0.674 18.380 19.000 0.090 0.000 0.815 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N -0.268 119.611 119.914 -0.058 0.000 2.427 70 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 70 V C 2.943 178.958 176.094 -0.132 0.000 1.051 70 V CA 1.714 63.898 62.300 -0.194 0.000 1.048 70 V CB -1.072 30.521 31.823 -0.383 0.000 0.666 70 V HN 0.583 nan 8.190 nan 0.000 0.456 71 A N -1.544 121.187 122.820 -0.148 0.000 2.121 71 A HA -0.136 4.182 4.320 -0.002 0.000 0.218 71 A C 1.469 178.777 177.584 -0.459 0.000 1.154 71 A CA 1.161 53.028 52.037 -0.284 0.000 0.679 71 A CB -0.383 18.412 19.000 -0.341 0.000 0.795 71 A HN 0.681 nan 8.150 nan 0.000 0.458 72 H N -1.459 117.615 119.070 0.006 0.000 2.587 72 H HA 0.211 4.766 4.556 -0.003 0.000 0.245 72 H C 1.072 176.411 175.328 0.020 0.000 1.238 72 H CA -0.148 55.908 56.048 0.012 0.000 0.963 72 H CB 0.283 30.053 29.762 0.014 0.000 1.904 72 H HN 0.167 nan 8.280 nan 0.000 0.584 73 V N 0.425 120.386 119.914 0.078 0.000 2.720 73 V HA -0.167 3.951 4.120 -0.002 0.000 0.256 73 V C 1.196 177.333 176.094 0.071 0.000 1.082 73 V CA 1.895 64.240 62.300 0.076 0.000 1.101 73 V CB 0.115 31.950 31.823 0.020 0.000 0.693 73 V HN 0.418 nan 8.190 nan 0.000 0.479 74 D N -0.610 119.830 120.400 0.067 0.000 2.328 74 D HA 0.051 4.690 4.640 -0.002 0.000 0.221 74 D C 0.415 176.748 176.300 0.054 0.000 1.072 74 D CA 0.524 54.555 54.000 0.053 0.000 0.850 74 D CB 0.482 41.308 40.800 0.042 0.000 0.922 74 D HN 0.521 nan 8.370 nan 0.000 0.516 75 D N -0.376 120.067 120.400 0.072 0.000 2.996 75 D HA 0.115 4.754 4.640 -0.002 0.000 0.343 75 D C 1.539 177.859 176.300 0.033 0.000 1.574 75 D CA -0.068 53.957 54.000 0.041 0.000 0.773 75 D CB 0.138 40.953 40.800 0.026 0.000 1.241 75 D HN -0.176 nan 8.370 nan 0.000 0.469 76 M N 0.148 119.775 119.600 0.046 0.000 2.106 76 M HA -0.057 4.421 4.480 -0.002 0.000 0.259 76 M C -0.811 175.487 176.300 -0.004 0.000 1.068 76 M CA 1.810 57.129 55.300 0.033 0.000 1.100 76 M CB -1.192 31.425 32.600 0.028 0.000 1.351 76 M HN 0.089 nan 8.290 nan 0.000 0.404 77 P HA -0.111 nan 4.420 nan 0.000 0.216 77 P C 0.788 178.076 177.300 -0.020 0.000 1.150 77 P CA 1.247 64.333 63.100 -0.024 0.000 0.837 77 P CB -0.211 31.475 31.700 -0.024 0.000 0.786 78 N N -0.693 117.993 118.700 -0.024 0.000 2.251 78 N HA -0.000 4.738 4.740 -0.002 0.000 0.181 78 N C 1.739 177.218 175.510 -0.051 0.000 1.019 78 N CA 1.153 54.182 53.050 -0.035 0.000 0.862 78 N CB -0.685 37.775 38.487 -0.045 0.000 0.992 78 N HN 0.024 nan 8.380 nan 0.000 0.429 79 A N 1.090 123.871 122.820 -0.065 0.000 2.024 79 A HA -0.023 4.296 4.320 -0.002 0.000 0.220 79 A C 1.917 179.495 177.584 -0.010 0.000 1.164 79 A CA 0.979 52.970 52.037 -0.076 0.000 0.643 79 A CB -0.397 18.583 19.000 -0.033 0.000 0.806 79 A HN 0.220 nan 8.150 nan 0.000 0.451 80 L N -1.184 120.038 121.223 -0.002 0.000 2.728 80 L HA 0.122 4.461 4.340 -0.002 0.000 0.238 80 L C 2.165 179.046 176.870 0.019 0.000 1.143 80 L CA 0.243 55.090 54.840 0.011 0.000 0.937 80 L CB 0.037 42.090 42.059 -0.010 0.000 1.225 80 L HN 0.349 nan 8.230 nan 0.000 0.507 81 S N 1.069 116.776 115.700 0.012 0.000 2.372 81 S HA -0.296 4.173 4.470 -0.002 0.000 0.227 81 S C 2.212 176.842 174.600 0.050 0.000 1.044 81 S CA 1.961 60.176 58.200 0.024 0.000 1.050 81 S CB 0.076 63.285 63.200 0.015 0.000 0.901 81 S HN 0.564 nan 8.310 nan 0.000 0.447 82 A N 0.760 123.612 122.820 0.054 0.000 1.902 82 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 82 A C 2.204 179.852 177.584 0.106 0.000 1.181 82 A CA 1.364 53.444 52.037 0.072 0.000 0.623 82 A CB -0.667 18.371 19.000 0.063 0.000 0.818 82 A HN 0.560 nan 8.150 nan 0.000 0.443 83 L N -1.015 120.280 121.223 0.120 0.000 2.109 83 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 83 L C 2.916 179.939 176.870 0.254 0.000 1.086 83 L CA 1.311 56.275 54.840 0.206 0.000 0.760 83 L CB -0.295 41.867 42.059 0.171 0.000 0.910 83 L HN 0.516 nan 8.230 nan 0.000 0.437 84 S N -0.187 115.589 115.700 0.126 0.000 2.356 84 S HA -0.215 4.253 4.470 -0.002 0.000 0.223 84 S C 1.589 176.243 174.600 0.090 0.000 1.032 84 S CA 1.695 59.950 58.200 0.091 0.000 1.005 84 S CB -0.174 63.043 63.200 0.028 0.000 0.867 84 S HN 0.418 nan 8.310 nan 0.000 0.449 85 D N 1.289 121.746 120.400 0.095 0.000 2.117 85 D HA -0.079 4.560 4.640 -0.002 0.000 0.197 85 D C 2.025 178.385 176.300 0.099 0.000 0.987 85 D CA 0.718 54.790 54.000 0.120 0.000 0.829 85 D CB -0.541 40.390 40.800 0.217 0.000 0.961 85 D HN 0.321 nan 8.370 nan 0.000 0.460 86 L N 0.545 121.836 121.223 0.114 0.000 2.012 86 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 86 L C 2.260 179.107 176.870 -0.038 0.000 1.073 86 L CA 1.819 56.686 54.840 0.045 0.000 0.748 86 L CB -0.432 41.654 42.059 0.045 0.000 0.891 86 L HN 0.108 nan 8.230 nan 0.000 0.431 87 H N -0.749 118.336 119.070 0.026 0.000 2.389 87 H HA -0.051 4.504 4.556 -0.002 0.000 0.299 87 H C 2.152 177.374 175.328 -0.176 0.000 1.081 87 H CA 1.472 57.551 56.048 0.051 0.000 1.345 87 H CB -0.056 29.855 29.762 0.248 0.000 1.393 87 H HN 0.461 nan 8.280 nan 0.000 0.520 88 A N -0.012 122.674 122.820 -0.224 0.000 1.872 88 A HA -0.138 4.181 4.320 -0.002 0.000 0.214 88 A C 1.604 178.815 177.584 -0.622 0.000 1.187 88 A CA 1.630 53.247 52.037 -0.701 0.000 0.614 88 A CB -0.432 18.180 19.000 -0.647 0.000 0.826 88 A HN 0.535 nan 8.150 nan 0.000 0.442 89 H N -1.906 117.072 119.070 -0.154 0.000 2.486 89 H HA 0.192 4.747 4.556 -0.002 0.000 0.287 89 H C 2.020 177.282 175.328 -0.111 0.000 1.010 89 H CA 1.183 57.160 56.048 -0.118 0.000 1.324 89 H CB 0.399 30.120 29.762 -0.069 0.000 1.446 89 H HN 0.395 nan 8.280 nan 0.000 0.537 90 K N 0.650 121.038 120.400 -0.021 0.000 2.266 90 K HA 0.100 4.418 4.320 -0.002 0.000 0.209 90 K C 1.701 178.242 176.600 -0.098 0.000 1.065 90 K CA 0.221 56.477 56.287 -0.052 0.000 0.946 90 K CB 0.307 32.777 32.500 -0.050 0.000 1.069 90 K HN 0.118 nan 8.250 nan 0.000 0.472 91 L N 0.813 121.952 121.223 -0.141 0.000 2.072 91 L HA 0.050 4.389 4.340 -0.002 0.000 0.205 91 L C 0.507 177.337 176.870 -0.068 0.000 1.079 91 L CA 0.649 55.404 54.840 -0.142 0.000 0.752 91 L CB -0.373 41.532 42.059 -0.257 0.000 0.906 91 L HN 0.246 nan 8.230 nan 0.000 0.436 92 R N -0.217 120.210 120.500 -0.122 0.000 3.333 92 R HA -0.134 4.205 4.340 -0.002 0.000 0.256 92 R C -0.625 175.746 176.300 0.118 0.000 1.010 92 R CA -0.158 55.862 56.100 -0.134 0.000 0.680 92 R CB -2.248 27.982 30.300 -0.116 0.000 1.102 92 R HN 0.109 nan 8.270 nan 0.000 0.440 93 V N 1.126 121.137 119.914 0.162 0.000 2.555 93 V HA 0.010 4.129 4.120 -0.002 0.000 0.286 93 V C 1.186 177.467 176.094 0.312 0.000 1.044 93 V CA -0.172 62.128 62.300 -0.000 0.000 1.026 93 V CB 1.236 32.945 31.823 -0.189 0.000 0.981 93 V HN 0.208 nan 8.190 nan 0.000 0.480 94 D N 6.672 127.226 120.400 0.258 0.000 2.455 94 D HA 0.064 4.703 4.640 -0.002 0.000 0.241 94 D C -1.555 174.872 176.300 0.213 0.000 1.138 94 D CA -1.291 52.865 54.000 0.261 0.000 0.877 94 D CB 2.000 42.945 40.800 0.241 0.000 1.187 94 D HN 0.257 nan 8.370 nan 0.000 0.451 95 P HA -0.165 nan 4.420 nan 0.000 0.218 95 P C 1.553 178.933 177.300 0.133 0.000 1.146 95 P CA 0.863 64.004 63.100 0.069 0.000 0.813 95 P CB -0.017 31.588 31.700 -0.158 0.000 0.778 96 V N -2.493 117.467 119.914 0.078 0.000 2.594 96 V HA -0.255 3.864 4.120 -0.002 0.000 0.253 96 V C 1.617 177.727 176.094 0.026 0.000 1.069 96 V CA 2.094 64.414 62.300 0.034 0.000 1.082 96 V CB -1.999 29.834 31.823 0.017 0.000 0.680 96 V HN 0.032 nan 8.190 nan 0.000 0.469 97 N N 0.300 119.030 118.700 0.050 0.000 2.309 97 N HA 0.016 4.755 4.740 -0.002 0.000 0.182 97 N C 1.430 176.858 175.510 -0.136 0.000 1.018 97 N CA 1.542 54.556 53.050 -0.059 0.000 0.876 97 N CB -0.408 38.008 38.487 -0.119 0.000 0.972 97 N HN 0.543 nan 8.380 nan 0.000 0.434 98 F N 1.460 121.353 119.950 -0.094 0.000 2.186 98 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 98 F C 2.019 177.763 175.800 -0.093 0.000 1.090 98 F CA 0.954 58.894 58.000 -0.100 0.000 1.307 98 F CB -0.088 38.831 39.000 -0.135 0.000 1.019 98 F HN -0.052 nan 8.300 nan 0.000 0.489 99 K N 0.204 120.643 120.400 0.066 0.000 2.147 99 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 99 K C 1.968 178.530 176.600 -0.063 0.000 1.049 99 K CA 1.191 57.475 56.287 -0.005 0.000 0.936 99 K CB -0.447 32.026 32.500 -0.045 0.000 0.722 99 K HN 0.340 nan 8.250 nan 0.000 0.446 100 L N 0.431 121.560 121.223 -0.157 0.000 2.131 100 L HA -0.124 4.214 4.340 -0.002 0.000 0.206 100 L C 2.370 179.197 176.870 -0.071 0.000 1.087 100 L CA 0.276 54.942 54.840 -0.290 0.000 0.767 100 L CB -0.387 41.342 42.059 -0.550 0.000 0.917 100 L HN 0.089 nan 8.230 nan 0.000 0.441 101 L N -0.550 120.632 121.223 -0.067 0.000 2.056 101 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 101 L C 2.560 179.438 176.870 0.014 0.000 1.078 101 L CA 1.664 56.478 54.840 -0.043 0.000 0.749 101 L CB -0.508 41.488 42.059 -0.105 0.000 0.901 101 L HN 0.066 nan 8.230 nan 0.000 0.433 102 S N -1.329 114.392 115.700 0.036 0.000 2.356 102 S HA -0.263 4.206 4.470 -0.002 0.000 0.223 102 S C 1.940 176.613 174.600 0.122 0.000 1.032 102 S CA 1.396 59.639 58.200 0.073 0.000 1.005 102 S CB -0.573 62.668 63.200 0.068 0.000 0.867 102 S HN 0.748 nan 8.310 nan 0.000 0.449 103 H N 0.734 119.827 119.070 0.038 0.000 2.319 103 H HA -0.115 4.440 4.556 -0.002 0.000 0.297 103 H C 2.121 177.496 175.328 0.078 0.000 1.097 103 H CA 1.916 58.008 56.048 0.072 0.000 1.285 103 H CB -0.811 28.994 29.762 0.072 0.000 1.368 103 H HN 0.384 nan 8.280 nan 0.000 0.495 104 C N -0.058 119.238 119.300 -0.007 0.000 2.435 104 C HA -0.024 4.435 4.460 -0.002 0.000 0.279 104 C C 2.993 177.928 174.990 -0.091 0.000 1.321 104 C CA 0.700 59.663 59.018 -0.093 0.000 1.752 104 C CB -1.143 26.611 27.740 0.024 0.000 1.959 104 C HN 0.539 nan 8.230 nan 0.000 0.500 105 L N 0.139 121.350 121.223 -0.020 0.000 2.017 105 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 105 L C 2.586 179.451 176.870 -0.008 0.000 1.073 105 L CA 1.406 56.261 54.840 0.025 0.000 0.745 105 L CB -0.529 41.596 42.059 0.110 0.000 0.894 105 L HN 0.353 nan 8.230 nan 0.000 0.432 106 L N -1.113 120.107 121.223 -0.005 0.000 2.012 106 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 106 L C 2.539 179.243 176.870 -0.275 0.000 1.073 106 L CA 1.018 55.837 54.840 -0.035 0.000 0.748 106 L CB -0.535 41.566 42.059 0.070 0.000 0.891 106 L HN 0.074 nan 8.230 nan 0.000 0.431 107 V N -0.484 119.245 119.914 -0.309 0.000 2.332 107 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 107 V C 2.542 178.443 176.094 -0.322 0.000 1.055 107 V CA 2.394 64.480 62.300 -0.356 0.000 1.038 107 V CB -0.694 30.916 31.823 -0.355 0.000 0.651 107 V HN 0.506 nan 8.190 nan 0.000 0.450 108 T N 0.416 114.829 114.554 -0.235 0.000 2.746 108 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 108 T C 1.828 176.361 174.700 -0.279 0.000 1.039 108 T CA 1.465 63.445 62.100 -0.199 0.000 1.142 108 T CB -0.239 68.549 68.868 -0.133 0.000 0.866 108 T HN 0.333 nan 8.240 nan 0.000 0.444 109 L N 0.791 121.833 121.223 -0.302 0.000 2.056 109 L HA -0.007 4.331 4.340 -0.002 0.000 0.207 109 L C 3.126 179.701 176.870 -0.491 0.000 1.078 109 L CA 1.152 55.805 54.840 -0.312 0.000 0.749 109 L CB -0.853 41.150 42.059 -0.093 0.000 0.901 109 L HN 0.224 nan 8.230 nan 0.000 0.433 110 A N 0.470 122.752 122.820 -0.896 0.000 1.940 110 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 110 A C 2.509 179.793 177.584 -0.501 0.000 1.176 110 A CA 1.846 53.232 52.037 -1.085 0.000 0.631 110 A CB -0.624 17.633 19.000 -1.239 0.000 0.814 110 A HN 0.409 nan 8.150 nan 0.000 0.446 111 A N -2.046 120.520 122.820 -0.423 0.000 2.066 111 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 111 A C 1.883 179.193 177.584 -0.455 0.000 1.157 111 A CA 1.338 53.140 52.037 -0.392 0.000 0.670 111 A CB -0.574 18.184 19.000 -0.404 0.000 0.804 111 A HN 0.697 nan 8.150 nan 0.000 0.453 112 H N -2.695 116.159 119.070 -0.361 0.000 2.740 112 H HA 0.278 4.832 4.556 -0.002 0.000 0.265 112 H C -0.632 174.588 175.328 -0.181 0.000 0.978 112 H CA 0.165 56.021 56.048 -0.320 0.000 1.198 112 H CB 0.824 30.215 29.762 -0.619 0.000 1.467 112 H HN 0.254 nan 8.280 nan 0.000 0.511 113 L N 2.291 123.480 121.223 -0.057 0.000 2.678 113 L HA 0.253 4.592 4.340 -0.002 0.000 0.250 113 L C -1.732 175.165 176.870 0.045 0.000 1.455 113 L CA -1.631 53.221 54.840 0.021 0.000 0.823 113 L CB 1.441 43.536 42.059 0.059 0.000 1.107 113 L HN -0.095 nan 8.230 nan 0.000 0.514 114 P HA -0.188 nan 4.420 nan 0.000 0.215 114 P C 1.486 178.832 177.300 0.076 0.000 1.157 114 P CA 1.698 64.818 63.100 0.035 0.000 0.874 114 P CB 0.424 32.125 31.700 0.001 0.000 0.790 115 A N 0.357 123.213 122.820 0.061 0.000 1.968 115 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 115 A C 1.996 179.624 177.584 0.074 0.000 1.169 115 A CA 1.213 53.285 52.037 0.059 0.000 0.638 115 A CB -0.733 18.292 19.000 0.041 0.000 0.812 115 A HN 0.214 nan 8.150 nan 0.000 0.446 116 E N -1.164 119.094 120.200 0.097 0.000 2.385 116 E HA -0.010 4.338 4.350 -0.002 0.000 0.194 116 E C 0.139 176.821 176.600 0.136 0.000 1.013 116 E CA 0.018 56.479 56.400 0.101 0.000 0.866 116 E CB -0.373 29.387 29.700 0.101 0.000 0.832 116 E HN 0.542 nan 8.360 nan 0.000 0.500 117 F N 4.266 124.226 119.950 0.016 0.000 2.669 117 F HA 0.084 4.610 4.527 -0.001 0.000 0.353 117 F C 0.459 176.286 175.800 0.045 0.000 1.192 117 F CA -0.402 57.609 58.000 0.018 0.000 1.317 117 F CB -0.331 38.654 39.000 -0.025 0.000 1.652 117 F HN -0.210 nan 8.300 nan 0.000 0.608 118 T N 0.236 114.741 114.554 -0.083 0.000 2.816 118 T HA 0.293 4.642 4.350 -0.002 0.000 0.282 118 T C -1.578 173.030 174.700 -0.154 0.000 0.993 118 T CA -1.665 60.396 62.100 -0.066 0.000 0.994 118 T CB 1.280 70.130 68.868 -0.031 0.000 1.025 118 T HN 0.055 nan 8.240 nan 0.000 0.529 119 P HA -0.089 nan 4.420 nan 0.000 0.215 119 P C 1.725 178.957 177.300 -0.112 0.000 1.157 119 P CA 1.765 64.813 63.100 -0.087 0.000 0.874 119 P CB -0.363 31.306 31.700 -0.051 0.000 0.790 120 A N -0.883 121.889 122.820 -0.081 0.000 1.933 120 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 120 A C 2.348 179.890 177.584 -0.069 0.000 1.175 120 A CA 1.818 53.816 52.037 -0.065 0.000 0.628 120 A CB -1.653 17.322 19.000 -0.041 0.000 0.814 120 A HN 0.048 nan 8.150 nan 0.000 0.444 121 V N -0.750 119.105 119.914 -0.097 0.000 2.379 121 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 121 V C 2.376 178.393 176.094 -0.128 0.000 1.044 121 V CA 2.127 64.371 62.300 -0.095 0.000 1.036 121 V CB -0.990 30.780 31.823 -0.088 0.000 0.664 121 V HN 0.856 nan 8.190 nan 0.000 0.453 122 H N 0.222 118.993 119.070 -0.498 0.000 2.353 122 H HA -0.218 4.337 4.556 -0.002 0.000 0.298 122 H C 2.236 177.470 175.328 -0.157 0.000 1.103 122 H CA 1.540 57.262 56.048 -0.542 0.000 1.293 122 H CB 0.110 29.445 29.762 -0.713 0.000 1.372 122 H HN 0.429 nan 8.280 nan 0.000 0.501 123 A N 0.017 122.816 122.820 -0.036 0.000 1.877 123 A HA -0.161 4.157 4.320 -0.002 0.000 0.216 123 A C 2.601 180.206 177.584 0.034 0.000 1.186 123 A CA 1.724 53.736 52.037 -0.041 0.000 0.620 123 A CB -0.772 18.179 19.000 -0.081 0.000 0.822 123 A HN 0.489 nan 8.150 nan 0.000 0.443 124 S N -0.122 115.596 115.700 0.030 0.000 2.368 124 S HA -0.099 4.370 4.470 -0.002 0.000 0.225 124 S C 1.840 176.517 174.600 0.128 0.000 1.030 124 S CA 1.429 59.663 58.200 0.057 0.000 0.999 124 S CB -0.477 62.739 63.200 0.026 0.000 0.844 124 S HN 0.480 nan 8.310 nan 0.000 0.459 125 L N 1.072 122.386 121.223 0.152 0.000 2.079 125 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 125 L C 2.343 179.382 176.870 0.283 0.000 1.081 125 L CA 1.606 56.602 54.840 0.260 0.000 0.752 125 L CB -0.488 41.738 42.059 0.278 0.000 0.896 125 L HN 0.320 nan 8.230 nan 0.000 0.433 126 D N -0.315 120.226 120.400 0.235 0.000 2.144 126 D HA -0.185 4.453 4.640 -0.002 0.000 0.200 126 D C 2.175 178.552 176.300 0.128 0.000 0.978 126 D CA 1.145 55.264 54.000 0.198 0.000 0.833 126 D CB 0.213 41.137 40.800 0.207 0.000 0.961 126 D HN 0.120 nan 8.370 nan 0.000 0.470 127 K N -0.741 119.731 120.400 0.121 0.000 2.057 127 K HA -0.097 4.221 4.320 -0.002 0.000 0.206 127 K C 1.944 178.601 176.600 0.095 0.000 1.050 127 K CA 0.853 57.190 56.287 0.083 0.000 0.935 127 K CB -0.290 32.254 32.500 0.073 0.000 0.715 127 K HN 0.199 nan 8.250 nan 0.000 0.439 128 F N 1.858 121.814 119.950 0.009 0.000 2.134 128 F HA -0.164 4.361 4.527 -0.003 0.000 0.299 128 F C 1.625 177.414 175.800 -0.018 0.000 1.097 128 F CA 1.378 59.371 58.000 -0.012 0.000 1.264 128 F CB -0.204 38.789 39.000 -0.013 0.000 1.001 128 F HN -0.116 nan 8.300 nan 0.000 0.479 129 L N -0.101 121.015 121.223 -0.178 0.000 2.217 129 L HA -0.088 4.251 4.340 -0.002 0.000 0.211 129 L C 2.722 179.475 176.870 -0.195 0.000 1.107 129 L CA 0.896 55.573 54.840 -0.272 0.000 0.783 129 L CB -1.067 40.970 42.059 -0.038 0.000 0.919 129 L HN 0.261 nan 8.230 nan 0.000 0.442 130 A N -0.721 122.034 122.820 -0.108 0.000 1.968 130 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 130 A C 2.490 179.988 177.584 -0.144 0.000 1.169 130 A CA 1.731 53.711 52.037 -0.095 0.000 0.638 130 A CB -0.356 18.617 19.000 -0.044 0.000 0.812 130 A HN 0.349 nan 8.150 nan 0.000 0.446 131 S N -0.384 115.218 115.700 -0.163 0.000 2.371 131 S HA -0.087 4.382 4.470 -0.002 0.000 0.224 131 S C 1.867 176.331 174.600 -0.227 0.000 1.029 131 S CA 1.222 59.326 58.200 -0.159 0.000 0.978 131 S CB -0.379 62.758 63.200 -0.106 0.000 0.833 131 S HN 0.319 nan 8.310 nan 0.000 0.466 132 V N 1.949 121.653 119.914 -0.350 0.000 2.343 132 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 132 V C 2.434 178.370 176.094 -0.264 0.000 1.051 132 V CA 1.916 64.011 62.300 -0.341 0.000 1.036 132 V CB -0.878 30.651 31.823 -0.490 0.000 0.654 132 V HN 0.431 nan 8.190 nan 0.000 0.451 133 S N -0.561 114.992 115.700 -0.244 0.000 2.382 133 S HA -0.192 4.276 4.470 -0.002 0.000 0.228 133 S C 2.065 176.397 174.600 -0.446 0.000 1.027 133 S CA 1.859 59.873 58.200 -0.310 0.000 0.991 133 S CB -0.378 62.724 63.200 -0.163 0.000 0.823 133 S HN 0.683 nan 8.310 nan 0.000 0.469 134 T N 1.975 116.345 114.554 -0.305 0.000 2.788 134 T HA -0.039 4.310 4.350 -0.002 0.000 0.268 134 T C 1.925 176.466 174.700 -0.264 0.000 1.044 134 T CA 1.051 62.984 62.100 -0.278 0.000 1.139 134 T CB -0.336 68.421 68.868 -0.184 0.000 0.867 134 T HN 0.179 nan 8.240 nan 0.000 0.454 135 V N 1.606 121.385 119.914 -0.224 0.000 2.295 135 V HA -0.086 4.033 4.120 -0.002 0.000 0.246 135 V C 2.417 178.395 176.094 -0.193 0.000 1.049 135 V CA 1.415 63.612 62.300 -0.172 0.000 1.024 135 V CB -0.622 31.121 31.823 -0.134 0.000 0.648 135 V HN 0.461 nan 8.190 nan 0.000 0.447 136 L N -0.517 120.541 121.223 -0.275 0.000 2.353 136 L HA -0.128 4.211 4.340 -0.002 0.000 0.220 136 L C 2.123 178.820 176.870 -0.289 0.000 1.133 136 L CA 1.446 56.117 54.840 -0.281 0.000 0.798 136 L CB -0.490 41.343 42.059 -0.376 0.000 0.922 136 L HN 0.337 nan 8.230 nan 0.000 0.445 137 T N -2.125 112.156 114.554 -0.455 0.000 3.003 137 T HA 0.017 4.366 4.350 -0.002 0.000 0.261 137 T C 1.798 176.285 174.700 -0.355 0.000 1.003 137 T CA 0.681 62.389 62.100 -0.653 0.000 0.917 137 T CB 0.262 68.557 68.868 -0.955 0.000 1.084 137 T HN 0.431 nan 8.240 nan 0.000 0.522 138 S N 1.527 117.115 115.700 -0.187 0.000 2.442 138 S HA -0.004 4.465 4.470 -0.002 0.000 0.236 138 S C 1.417 176.008 174.600 -0.015 0.000 1.007 138 S CA 0.725 58.863 58.200 -0.104 0.000 0.965 138 S CB -0.299 62.849 63.200 -0.088 0.000 0.773 138 S HN 0.433 nan 8.310 nan 0.000 0.504 139 K N -0.327 120.104 120.400 0.051 0.000 2.498 139 K HA 0.254 4.573 4.320 -0.002 0.000 0.207 139 K C 0.175 176.823 176.600 0.079 0.000 1.033 139 K CA -0.271 56.044 56.287 0.047 0.000 1.138 139 K CB 0.004 32.503 32.500 -0.001 0.000 0.860 139 K HN 0.233 nan 8.250 nan 0.000 0.490 140 Y N 2.130 122.364 120.300 -0.111 0.000 2.352 140 Y HA -0.140 4.409 4.550 -0.002 0.000 0.292 140 Y C 1.032 176.902 175.900 -0.051 0.000 1.136 140 Y CA 0.779 58.822 58.100 -0.094 0.000 1.227 140 Y CB 0.094 38.510 38.460 -0.075 0.000 0.991 140 Y HN 0.150 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.568 120.500 0.114 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.140 56.100 0.067 0.000 0.921 141 R CB 0.000 30.341 30.300 0.068 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535